2-[[(3-bromophenyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid

C15H21BrN2O3 — CID 107473884

IUPAC2-[[(3-bromophenyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)CC(CNC(=O)Nc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C15H21BrN2O3/c1-15(2,3)8-10(13(19)20)9-17-14(21)18-12-6-4-5-11(16)7-12/h4-7,10H,8-9H2,1-3H3,(H,19,20)(H2,17,18,21)
InChIKeyJWTSXUXPQTXVPA-UHFFFAOYSA-N
MW357.25 g/mol
LogP3.71
Rot. Bonds5

About 2-[[(3-bromophenyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid

2-[[(3-bromophenyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid (PubChem CID 107473884) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is 2-[[(3-bromophenyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name2-[[(3-bromophenyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid
PubChem CID107473884
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Name2-[[(3-bromophenyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)CC(CNC(=O)Nc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C15H21BrN2O3/c1-15(2,3)8-10(13(19)20)9-17-14(21)18-12-6-4-5-11(16)7-12/h4-7,10H,8-9H2,1-3H3,(H,19,20)(H2,17,18,21)
InChIKeyJWTSXUXPQTXVPA-UHFFFAOYSA-N
XLogP3.71
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4,4-dimethyl-2-[[(3-methylphenyl)carbamoylamino]methyl]pentanoic acid
CID 107473750
2-[[(2-bromophenyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid
CID 107473882
1-(3-bromophenyl)-3-(2-methyl-2-phenylpropyl)urea
CID 113213313
2-[[(3-acetamidophenyl)carbamoylamino]methyl]butanoic acid
CID 65219158
2-[[(3-methylphenyl)carbamoylamino]methyl]pentanoic acid
CID 65217917
methyl 2-[(3-bromophenyl)carbamoylamino]acetate
CID 108870222
(2S)-4-[(3-bromophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107838138
1-(3-bromophenyl)-3-(3-hydroxybutyl)urea
CID 111336733
N-(3-bromophenyl)-3,3-dimethylbutanamide
CID 842233
2-[[(5-bromo-2-chlorobenzoyl)amino]methyl]-4,4-dimethylpentanoic acid
CID 107474107
2-[(3-bromophenyl)carbamoylamino]-N-methylacetamide
CID 47031802
1-(3-bromophenyl)-3-(3-oxobutyl)urea
CID 108895170

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-bromophenyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid?
The IUPAC name of 2-[[(3-bromophenyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid (CID 107473884) is 2-[[(3-bromophenyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid.
What is the SMILES notation for 2-[[(3-bromophenyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid?
The canonical SMILES for 2-[[(3-bromophenyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid is CC(C)(C)CC(CNC(=O)Nc1cccc(Br)c1)C(=O)O.
What is the InChIKey of 2-[[(3-bromophenyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid?
The InChIKey is JWTSXUXPQTXVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-15(2,3)8-10(13(19)20)9-17-14(21)18-12-6-4-5-11(16)7-12/h4-7,10H,8-9H2,1-3H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-[[(3-bromophenyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid?
2-[[(3-bromophenyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid has a molecular weight of 357.25 g/mol, XLogP of 3.71, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-bromophenyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 107473884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).